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Titre : | Theoretical Study of the Structure and Antibacterial activity of 4-(4-methoxy-2-nitrophenylamino) -4- Spécialité: oxobutanoic acid and their analogs |
Auteurs : | Dr. ARDJANI Takieddine, Directeur de thèse ; HOCINI Aliaa, Auteur |
Type de document : | texte imprimé |
Editeur : | [S.l.] : Algèrie:unv saida-Dr Moulay Tahar, 2021-2022 |
Format : | 510p. / 29cm |
Accompagnement : | CD |
Note générale : | Bibliographie |
Langues: | Français |
Catégories : | |
Résumé : |
4-(4-methoxy-2-nitrophenylamino)-4-oxobutanoic acid (compound A) and their predicted
analogs B-Q have been study theoretically. The B3LYP/6-31G(d,p) level of theory was verified as a suitable computational level for predicting molecular geometries by comparing the optimized structure of compound A with available X-ray data. The antibacterial activity of compound A-Q was investigated using molecular electrostatic potential and docking simulation. The docking results indicate that the substitution in meta position of compound A by strong electron donating groups play a critical role in antibacterial activity for these compounds. The O, P and Q analogs have the potential to be developed for antibacterial agents, especially compound O exhibit significant S. aureus TryRs binding infinity (∆G = -8.92 kcal mol −1 ) as a potential antibacterial agent. |
Note de contenu : |
1-Generality on antibiotics and antibacterial activity
2-Quantum-chemical calculation methods 3-Results and discussion |
Exemplaires (1)
Code-barres | Cote | Support | Localisation | Section | Disponibilité |
---|---|---|---|---|---|
TECT01772 | T.GP.MS00050 | Périodique | Salle des Thèses | Génie des Procédes | Exclu du prêt |
Documents numériques (1)
Theoretical Study of the Structure and Antibacterial activity of 4-(4-methoxy-2-nitrophenylamino) -4- Spécialité: oxobutanoic acid and their analogs Adobe Acrobat PDF |